2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione

C22H21FN4O3 — CID 154637406

IUPAC2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2cn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)nc2CCN1CC1CC1
InChIInChI=1S/C22H21FN4O3/c23-9-15(12-27-21(29)16-3-1-2-4-17(16)22(27)30)11-26-13-18-19(24-26)7-8-25(20(18)28)10-14-5-6-14/h1-4,9,13-14H,5-8,10-12H2/b15-9-
InChIKeyUMQVIEBMGWRUFZ-DHDCSXOGSA-N
MW408.43 g/mol
LogP2.44
Rot. Bonds6

About 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione

2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione (PubChem CID 154637406) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
PubChem CID154637406
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2cn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)nc2CCN1CC1CC1
InChIInChI=1S/C22H21FN4O3/c23-9-15(12-27-21(29)16-3-1-2-4-17(16)22(27)30)11-26-13-18-19(24-26)7-8-25(20(18)28)10-14-5-6-14/h1-4,9,13-14H,5-8,10-12H2/b15-9-
InChIKeyUMQVIEBMGWRUFZ-DHDCSXOGSA-N
XLogP2.44
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione (CID 154637406) is 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione is O=C1c2cn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)nc2CCN1CC1CC1.
What is the InChIKey of 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The InChIKey is UMQVIEBMGWRUFZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-9-15(12-27-21(29)16-3-1-2-4-17(16)22(27)30)11-26-13-18-19(24-26)7-8-25(20(18)28)10-14-5-6-14/h1-4,9,13-14H,5-8,10-12H2/b15-9-.
What are the key properties of 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione has a molecular weight of 408.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 154637406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).